Predicting Chemical Toxicity and Fate

Predicting Chemical Toxicity and Fate
Author: Mark T.D. Cronin
Publisher: CRC Press
Total Pages: 474
Release: 2004-05-10
Genre: Science
ISBN: 9780203642627
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Quantitative Structure-Activity Relationships (QSARs) are increasingly used to predict the harmful effects of chemicals to humans and the environment. The increased use of these methods in a variety of areas (academic, industrial, regulatory) results from a realization that very little toxicological or fate data is available on the vast amount of chemicals to which humans and the environment are exposed. Predicting Chemical Toxicity and Fate provides a comprehensive explanation of the state-of-the-art methods that are available to predict the effects of chemicals on humans and the environment. It describes the use of predictive methods to estimate the physiochemical properties, biological activities, and fate of chemicals. The methods described may be used to predict the properties of drugs before their development, and to predict the environmental effects of chemicals. These methods also reduce the cost of product development and the need for animal testing. This book fills an obvious need by providing a comprehensive explanation of these prediction methods. It is a practical book that illustrates the use of these techniques in real life scenarios. This book will demystify QSARs for those students unsure of them, and professionals in environmental toxicology and chemistry will find this a useful reference in their everyday working lives.

Chemical Toxicity Prediction

Chemical Toxicity Prediction
Author: Mark T. D. Cronin
Publisher: Royal Society of Chemistry
Total Pages: 207
Release: 2013
Genre: Medical
ISBN: 1849733848
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The aim of this book is to provide the scientific background to using the formation of chemical categories, or groups, of molecules to allow for read-across i.e. the prediction of toxicity from chemical structure. It covers the scientific basis for this approach to toxicity prediction including the methods to group compounds (structural analogues and / or similarity, mechanism of action) and the tools to achieve this. The approaches to perform read-across within a chemical category are also described. The book will provide concise practical guidance for those wishing to apply these methods (in risk / hazard assessment) and will be illustrated with case studies. Chemical Toxicity Prediction is the first book that addresses the concept of category formation and read-across for toxicity prediction specifically. This topic has really taken off in the past few years due to concerns over dealing with the REACH legislation and also due to the availability of the OECD (Q)SAR Toolbox. Much (lengthy and complex) guidance is available on category formation e.g. from the OECD and, to a lesser extent, the European Chemicals Agency but there is no one single source of information that covers all techniques in a concise user-friendly format. There is a real need for this information as in silico toxicology has come to the fore in recent years, primarily as a result of the EU REACH legislation, but also due to many other drivers e.g. reduction of animal testing, Cosmetics regulation. Category formation is seen as the only practical approach to make rational and transparent predictions for complex (human) toxicological endpoints. The book covers all the areas required to create a robust category and perform read-across.

In Silico Toxicology

In Silico Toxicology
Author: Mark T. D. Cronin
Publisher: Royal Society of Chemistry
Total Pages: 689
Release: 2010
Genre: Medical
ISBN: 1849730040
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This book defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals.

Chemical Toxicity Prediction

Chemical Toxicity Prediction
Author: Mark T. D. Cronin
Publisher:
Total Pages: 0
Release: 2013
Genre: Chemical models
ISBN: 9781680158144
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The aim of this book is to provide the scientific background to using the formation of chemical categories, or groups, of molecules to allow for read-across i.e. the prediction of toxicity from chemical structure. It covers the scientific basis for this approach to toxicity prediction including the methods to group compounds (structural analogues and / or similarity, mechanism of action) and the tools to achieve this. The approaches to perform read-across within a chemical category are also described. The book will provide concise practical guidance for those wishing to apply these methods (in risk / hazard assessment) and will be illustrated with case studies. This is the first book that addresses the concept of category formation and read-across for toxicity prediction specifically. This topic has really taken off in the past few years due to concerns over dealing with the REACH legislation and also due to the availability of the OECD (Q)SAR Toolbox. Much (lengthy and complex) guidance is available on category formation e.g. from the OECD and, to a lesser extent, the European Chemicals Agency but there is no one single source of information that covers all techniques in a concise user-friendly format.

Drug-like Properties: Concepts, Structure Design and Methods

Drug-like Properties: Concepts, Structure Design and Methods
Author: Li Di
Publisher: Elsevier
Total Pages: 549
Release: 2010-07-26
Genre: Science
ISBN: 0080557619
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Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. Serves as an essential working handbook aimed at scientists and students in medicinal chemistry Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies Discusses improvements in pharmacokinetics from a practical chemist's standpoint

Chemometrics and Cheminformatics in Aquatic Toxicology

Chemometrics and Cheminformatics in Aquatic Toxicology
Author: Kunal Roy
Publisher: John Wiley & Sons
Total Pages: 596
Release: 2022-01-06
Genre: Science
ISBN: 1119681596
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CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

Medical Biostatistics for Complex Diseases

Medical Biostatistics for Complex Diseases
Author: Frank Emmert-Streib
Publisher: John Wiley & Sons
Total Pages: 412
Release: 2010-03-30
Genre: Medical
ISBN: 9783527630349
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A collection of highly valuable statistical and computational approaches designed for developing powerful methods to analyze large-scale high-throughput data derived from studies of complex diseases. Such diseases include cancer and cardiovascular disease, and constitute the major health challenges in industrialized countries. They are characterized by the systems properties of gene networks and their interrelations, instead of individual genes, whose malfunctioning manifests in pathological phenotypes, thus making the analysis of the resulting large data sets particularly challenging. This is why novel approaches are needed to tackle this problem efficiently on a systems level. Written by computational biologists and biostatisticians, this book is an invaluable resource for a large number of researchers working on basic but also applied aspects of biomedical data analysis emphasizing the pathway level.

In Silico Methods for Predicting Drug Toxicity

In Silico Methods for Predicting Drug Toxicity
Author: Emilio Benfenati
Publisher: Humana
Total Pages: 0
Release: 2023-03-08
Genre: Medical
ISBN: 9781071619629
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This fully updated book explores all-new and revised protocols involving the use of in silico models, particularly with regard to pharmaceuticals. Divided into five sections, the volume covers the modeling of pharmaceuticals in the body, toxicity data for modeling purposes, in silico models for multiple endpoints, a number of platforms for evaluating pharmaceuticals, as well as an exploration of challenges, both scientific and sociological. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detail and implementation advice necessary for successful results. Authoritative and comprehensive, In Silico Methods for Predicting Drug Toxicity, Second Edition aims to guide the reader through the correct procedures needed to harness in silico models, a field which now touches a wide variety of research specialties.

Predictive Toxicology

Predictive Toxicology
Author: Christoph Helma
Publisher: CRC Press
Total Pages: 522
Release: 2005-03-17
Genre: Medical
ISBN: 0849350352
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A comprehensive overview of techniques and systems currently utilized in predictive toxicology, this reference presents an in-depth survey of strategies, algorithms, and prediction methods to select, calculate, and represent the features and properties of chemical structures in biological systems. It provides sources of high-quality toxicity data, the most important commercial and noncommercial predictive toxicology programs, and advanced technologies in computational chemistry, biology, statistics, and data mining. Predictive Toxicology explores applications that go beyond classical structure-activity relationships and discusses programs such as OncoLogic, META, MC4PC, PASS, and lazar.

Poisonous Plants and Phytochemicals in Drug Discovery

Poisonous Plants and Phytochemicals in Drug Discovery
Author: Andrew G. Mtewa
Publisher: John Wiley & Sons
Total Pages: 444
Release: 2020-12-22
Genre: Science
ISBN: 1119650232
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Focusing on phytochemicals and their potential for drug discovery, this book offers a comprehensive resource on poisonous plants and their applications in chemistry and in pharmacology. Provides a comprehensive resource on phytotoxins, covering historical perspectives, modern applications, and their potential in drug discovery Covers the mechanisms, benefits, risks and management protocols of phytotoxins in a scientific laboratory and the usefulness in drug discovery Presents chapters in a carefully designed, clear order, making it an ideal resource for the academic researcher or the industry professional at any stage in their career